4-[[(3-nitro-4-pyridinyl)amino]methyl]oxan-4-ol

C11H15N3O4 — CID 78929415

IUPAC4-[[(3-nitro-4-pyridinyl)amino]methyl]oxan-4-ol
SMILESO=[N+]([O-])c1cnccc1NCC1(O)CCOCC1
InChIInChI=1S/C11H15N3O4/c15-11(2-5-18-6-3-11)8-13-9-1-4-12-7-10(9)14(16)17/h1,4,7,15H,2-3,5-6,8H2,(H,12,13)
InChIKeyVCUGFLQKWURVNQ-UHFFFAOYSA-N
MW253.26 g/mol
LogP0.94
Rot. Bonds4

About 4-[[(3-nitro-4-pyridinyl)amino]methyl]oxan-4-ol

4-[[(3-nitro-4-pyridinyl)amino]methyl]oxan-4-ol (PubChem CID 78929415) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 4-[[(3-nitro-4-pyridinyl)amino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[(3-nitro-4-pyridinyl)amino]methyl]oxan-4-ol
PubChem CID78929415
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name4-[[(3-nitro-4-pyridinyl)amino]methyl]oxan-4-ol
SMILESO=[N+]([O-])c1cnccc1NCC1(O)CCOCC1
InChIInChI=1S/C11H15N3O4/c15-11(2-5-18-6-3-11)8-13-9-1-4-12-7-10(9)14(16)17/h1,4,7,15H,2-3,5-6,8H2,(H,12,13)
InChIKeyVCUGFLQKWURVNQ-UHFFFAOYSA-N
XLogP0.94
TPSA97.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-[[(3-nitro-4-pyridinyl)amino]methyl]cyclobutyl]acetic acid
CID 81160976
4-[(3-amino-2-nitroanilino)methyl]oxan-4-ol
CID 81131567
4-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]oxan-4-ol
CID 81134514
3-[(4-methoxy-2-nitroanilino)methyl]oxolan-3-ol
CID 103847676
3-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]oxolan-3-ol
CID 106102152
N-(2-chloroprop-2-enyl)-3-nitropyridin-4-amine
CID 115637264
4-[(3-nitro-4-pyridinyl)amino]butan-1-ol
CID 19864513
N-(2-methylprop-2-enyl)-3-nitropyridin-4-amine
CID 114617697
3-[[(3-pyridin-3-yl-4-pyridinyl)amino]methyl]oxolan-3-ol
CID 167876046
3-nitro-N-(1,3-thiazol-5-ylmethyl)pyridin-4-amine
CID 104577455
6-[(3-nitro-4-pyridinyl)amino]hexan-1-ol
CID 103918222
3-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyridin-4-amine
CID 79363161

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-nitro-4-pyridinyl)amino]methyl]oxan-4-ol?
The IUPAC name of 4-[[(3-nitro-4-pyridinyl)amino]methyl]oxan-4-ol (CID 78929415) is 4-[[(3-nitro-4-pyridinyl)amino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[(3-nitro-4-pyridinyl)amino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[(3-nitro-4-pyridinyl)amino]methyl]oxan-4-ol is O=[N+]([O-])c1cnccc1NCC1(O)CCOCC1.
What is the InChIKey of 4-[[(3-nitro-4-pyridinyl)amino]methyl]oxan-4-ol?
The InChIKey is VCUGFLQKWURVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c15-11(2-5-18-6-3-11)8-13-9-1-4-12-7-10(9)14(16)17/h1,4,7,15H,2-3,5-6,8H2,(H,12,13).
What are the key properties of 4-[[(3-nitro-4-pyridinyl)amino]methyl]oxan-4-ol?
4-[[(3-nitro-4-pyridinyl)amino]methyl]oxan-4-ol has a molecular weight of 253.26 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-nitro-4-pyridinyl)amino]methyl]oxan-4-ol is sourced from PubChem (CID 78929415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).